LAMMPS (23 Jun 2022)
# water hexamer with AMOEBA or HIPPO

units           real
boundary        s s s

atom_style      amoeba
bond_style      class2
angle_style     amoeba
dihedral_style  none

# per-atom properties required by AMOEBA or HIPPO

fix             amtype all property/atom i_amtype ghost yes
fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
fix             extra2 all property/atom i_polaxe d2_xyzaxis 3

# read data file

read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
Reading data file ...
  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
  2 by 1 by 2 MPI processor grid
  reading atoms ...
  18 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  12 bonds
  reading angles ...
  6 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.008 seconds

# force field

pair_style      hippo
pair_coeff      * * hippo_water.prm hippo_water.key
Reading potential file hippo_water.prm with DATE: 2022-07-05
Reading potential file hippo_water.key with DATE: 2022-07-05

special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.5      0.5      0.5     
  special bond factors coul:  0.5      0.5      0.5     
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of 1-5 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds

# thermo output

compute         virial all pressure NULL virial

thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]

#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
#dump_modify     1 sort id

# dynamics

fix             1 all nve

thermo          10
run             100
HIPPO force field settings
  repulsion: cut 10 taper 8 rscale 0 0 1 1
  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
  polar: cut 10 aewald 0
         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
  precondition: cut 4.5
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair hippo, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
  HIPPO group count: 6
Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
Loop time of 0.0332539 on 4 procs for 100 steps with 18 atoms

Performance: 259.819 ns/day, 0.092 hours/ns, 3007.165 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads

HIPPO timing breakdown:
  Init    time: 0.000776397    2.52%
  Repulse time: 0.00298646     9.69%
  Disp    time: 0.000570048    1.85%
  Mpole   time: 0.00370735    12.02%
  Induce  time: 0.0186844     60.59%
  Polar   time: 0.00372843    12.09%
  Qxfer   time: 0.000377474    1.22%
  Total   time: 0.0308356   

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.030832   | 0.031056   | 0.031379   |   0.1 | 93.39
Bond    | 7.9467e-05 | 9.2634e-05 | 0.00010651 |   0.0 |  0.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00073586 | 0.0011119  | 0.001379   |   0.8 |  3.34
Output  | 0.00045718 | 0.00052546 | 0.00061508 |   0.0 |  1.58
Modify  | 3.7723e-05 | 5.1869e-05 | 6.5238e-05 |   0.0 |  0.16
Other   |            | 0.000416   |            |       |  1.25

Nlocal:            4.5 ave           6 max           3 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:           13.5 ave          15 max          12 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:          38.25 ave          77 max           9 min
Histogram: 2 0 0 0 0 0 1 0 0 1

Total # of neighbors = 153
Ave neighs/atom = 8.5
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
